(2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

C32H26N4O6S2 — CID 99663781

IUPAC(2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)N2[C@@H](c4cccs4)[C@H]4C(=O)N(c5ccc(OC)cc5)C(=O)[C@@H]4N2[C@@H]3c2cccs2)cc1
InChIInChI=1S/C32H26N4O6S2/c1-41-19-11-7-17(8-12-19)33-29(37)23-25(21-5-3-15-43-21)36-28-24(26(22-6-4-16-44-22)35(36)27(23)31(33)39)30(38)34(32(28)40)18-9-13-20(42-2)14-10-18/h3-16,23-28H,1-2H3/t23-,24-,25-,26+,27+,28-/m1/s1
InChIKeyRXOCQTLERLIHSD-HKVPEBPQSA-N
MW626.72 g/mol
LogP4.27
Rot. Bonds6

About (2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

(2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 99663781) has the molecular formula C32H26N4O6S2 and a molecular weight of 626.72 g/mol. Its IUPAC name is (2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

Compound Name(2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
PubChem CID99663781
Molecular FormulaC32H26N4O6S2
Molecular Weight626.72 g/mol
Exact Mass626.13
IUPAC Name(2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)N2[C@@H](c4cccs4)[C@H]4C(=O)N(c5ccc(OC)cc5)C(=O)[C@@H]4N2[C@@H]3c2cccs2)cc1
InChIInChI=1S/C32H26N4O6S2/c1-41-19-11-7-17(8-12-19)33-29(37)23-25(21-5-3-15-43-21)36-28-24(26(22-6-4-16-44-22)35(36)27(23)31(33)39)30(38)34(32(28)40)18-9-13-20(42-2)14-10-18/h3-16,23-28H,1-2H3/t23-,24-,25-,26+,27+,28-/m1/s1
InChIKeyRXOCQTLERLIHSD-HKVPEBPQSA-N
XLogP4.27
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.72
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone with MolForge

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Related Compounds

(2S,6R,7S,9R,13R,14R)-4,11-bis(4-methylphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124722728
(2R,6R,7R,9R,13R,14S)-4,11-diphenyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124754344
(2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124719118
(3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11880849
(3R,3aS,6aR)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1075935
(3R,3aR,6aS)-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11880709
(2S,6R,7S,9R,13R,14R)-4,11-dimethyl-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124711884
7,14-bis(4-methoxyphenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 5234641
4,11-bis(3-chlorophenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 2842828
7,14-bis(2-methoxyphenyl)-4,11-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 3897677
7,14-bis(4-methoxyphenyl)-4,11-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 5137894
3-(4-methoxyphenyl)-5-thiophen-2-ylimidazolidine-2,4-dione
CID 115285697

Frequently Asked Questions

What is the IUPAC name of (2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The IUPAC name of (2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 99663781) is (2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.
What is the SMILES notation for (2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The canonical SMILES for (2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)N2[C@@H](c4cccs4)[C@H]4C(=O)N(c5ccc(OC)cc5)C(=O)[C@@H]4N2[C@@H]3c2cccs2)cc1.
What is the InChIKey of (2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The InChIKey is RXOCQTLERLIHSD-HKVPEBPQSA-N. The full InChI is InChI=1S/C32H26N4O6S2/c1-41-19-11-7-17(8-12-19)33-29(37)23-25(21-5-3-15-43-21)36-28-24(26(22-6-4-16-44-22)35(36)27(23)31(33)39)30(38)34(32(28)40)18-9-13-20(42-2)14-10-18/h3-16,23-28H,1-2H3/t23-,24-,25-,26+,27+,28-/m1/s1.
What are the key properties of (2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
(2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 626.72 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7R,9S,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-dithiophen-2-yl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 99663781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).